4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate

C44H42F4N14O3 — CID 159529398

About 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate

4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate (PubChem CID 159529398) has the molecular formula C44H42F4N14O3 and a molecular weight of 890.91 g/mol. Its IUPAC name is 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate
• PubChem CID: 159529398
• Molecular Formula: C44H42F4N14O3
• Molecular Weight: 890.91 g/mol
• Exact Mass: 890.35
• IUPAC Name: 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate
• SMILES: C.CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(N)c21.[C-]#[N+]C(C#N)C(C)(C)C(=O)OC.[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncc(F)cc12
• InChI: InChI=1S/C21H17F2N7O.C14H11F2N5.C8H10N2O2.CH4/c1-21(2)14-16(24)26-18(27-17(14)28-20(21)31)15-12-7-11(22)8-25-19(12)30(29-15)9-10-5-3-4-6-13(10)23;15-9-5-10-12(13(17)18)20-21(14(10)19-6-9)7-8-3-1-2-4-11(8)16;1-8(2,7(11)12-4)6(5-9)10-3;/h3-8H,9H2,1-2H3,(H3,24,26,27,28,31);1-6H,7H2,(H3,17,18);6H,1-2,4H3;1H4
• InChIKey: MCUJWHGNBHNLBN-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 246.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.91
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate?

The IUPAC name of 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate (CID 159529398) is 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate.

What is the SMILES notation for 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate?

The canonical SMILES for 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate is C.CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(N)c21.[C-]#[N+]C(C#N)C(C)(C)C(=O)OC.[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncc(F)cc12.

What is the InChIKey of 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate?

The InChIKey is MCUJWHGNBHNLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O.C14H11F2N5.C8H10N2O2.CH4/c1-21(2)14-16(24)26-18(27-17(14)28-20(21)31)15-12-7-11(22)8-25-19(12)30(29-15)9-10-5-3-4-6-13(10)23;15-9-5-10-12(13(17)18)20-21(14(10)19-6-9)7-8-3-1-2-4-11(8)16;1-8(2,7(11)12-4)6(5-9)10-3;/h3-8H,9H2,1-2H3,(H3,24,26,27,28,31);1-6H,7H2,(H3,17,18);6H,1-2,4H3;1H4.

What are the key properties of 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate?

4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate has a molecular weight of 890.91 g/mol, XLogP of 6.70, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate is sourced from PubChem (CID 159529398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).